4-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 220521
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C18H20N2O5/c1-11-13-4-3-12(24-2)9-15(13)25-18(23)14(11)5-6-17(22)20-8-7-19-16(21)10-20/h3-4,9H,5-8,10H2,1-2H3,(H,19,21)
• InChIKey: GXWHFBHEFOSSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 4-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperazin-2-one

登记号

• PubChem SID: 164276431
• PubChem CID: 17572321

理论计算性质

• Acid pKa: 13.673254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2531301
• LogD (pH = 7.4): 0.25313014
• Log P: 0.25313035
• 摩尔折射率: 89.9684 cm^3
• 极化性: 34.692852 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds